CID 491683

Tert-butyl 3-[(3s)-3-(benzyloxycarbonylamino)-2-hydroxy-4-phenyl-butyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate

Structural Information

Molecular Formula
C31H43N3O5
SMILES
CC(C)(C)OC(=O)N1CC2CCCCC2CN1CC([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C31H43N3O5/c1-31(2,3)39-30(37)34-20-26-17-11-10-16-25(26)19-33(34)21-28(35)27(18-23-12-6-4-7-13-23)32-29(36)38-22-24-14-8-5-9-15-24/h4-9,12-15,25-28,35H,10-11,16-22H2,1-3H3,(H,32,36)/t25?,26?,27-,28?/m0/s1
InChIKey
IBSDTSOMSLXJJV-MGDPKONKSA-N
Compound name
tert-butyl 3-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.32025 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.32753 230.2
[M+Na]+ 560.30947 226.0
[M-H]- 536.31297 232.9
[M+NH4]+ 555.35407 230.7
[M+K]+ 576.28341 222.9
[M+H-H2O]+ 520.31751 218.2
[M+HCOO]- 582.31845 234.9
[M+CH3COO]- 596.33410 247.8
[M+Na-2H]- 558.29492 226.9
[M]+ 537.31970 225.5
[M]- 537.32080 225.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.